Libint2 interface to Julia
Author FermiQC
12 Stars
Updated Last
1 Year Ago
Started In
June 2020

Build Status Coverage Status

The Julia Interface to Libint2

Lints.jl provides an interface to the Libint2 molecular integral generation library.

Current Limitations

Only the default Libint library is supported, and is distributed as a binary when Lints is installed. Practically speaking, this means that nuclear gradients and Hessians are currently unavailable. This is not a technical issue, it just has not yet been required by the developers. If you want a Libint library with different features, please open an issue and we will take care of it!


Example of using Lints to compute overlap integrals for a molecule with the cc-pVDZ basis set.

using Lints
@lints begin
    mol = Lints.Molecule([8,1,1],[[0.0,0.0,0.0],
    bas = Lints.BasisSet("cc-pVDZ",mol)
    S = Lints.make_S(bas)

Wrapping the code that uses Lints in @lints begin ... end takes care of initializing and finalizing Libint2 for you. Technically, only some Lints functions are required to be in an @lints block, but its easiest to remember to just put all Lints-using code inside of one of these blocks.

Integrals Available

Integral type Function signature
Overlap make_S(basis::BasisSet)
Kinetic make_T(basis::BasisSet)
Nuclear Attraction make_V(basis::BasisSet)
4 center ERI (mn|rs) make_ERI4(basis::BasisSet)
3-center ERI (Q|mn) make_ERI3(basis::BasisSet,dfbasis::BasisSet)
2-center ERI (P|Q) make_ERI2(basis::BasisSet)

Used By Packages

No packages found.